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4-Fluorobenzyl bromide

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Name

4-Fluorobenzyl bromide

EINECS 207-291-5
CAS No. 459-46-1 Density 1.517 g/cm3
PSA 0.00000 LogP 2.72060
Solubility N/A Melting Point N/A
Formula C7H6BrF Boiling Point 195.9 °C at 760 mmHg
Molecular Weight 189.027 Flash Point 74.8 °C
Transport Information UN 3265 8/PG 2 Appearance Colorless to light yellow liquid
Safety 26-36/37/39-45 Risk Codes 34-36
Molecular Structure Molecular Structure of 459-46-1 (4-Fluorobenzyl bromide) Hazard Symbols CorrosiveC
Synonyms

alpha-Bromo-p-fluorotoluene;Benzene, 1-(bromomethyl)-4-fluoro-;1-(bromomethyl)-4-fluoro-benzene;p-Fluorobenzyl bromide;α-bromo-p-fluorotoluene;

Article Data 64

4-Fluorobenzyl bromide Specification

The IUPAC name of 4-Fluorobenzyl bromide is 1-(bromomethyl)-4-fluorobenzene. With the CAS registry number 459-46-1, it is also named as Benzene, 1-(bromomethyl)-4-fluoro-. The product's categories are Fluoro-contained benzyl bromide series; Benzyl; Fluorinated benzene series. It is colorless to light yellow liquid which is lachrymatory. Additionally, this chemical is sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.97; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 106.6; (6)ACD/BCF (pH 7.4): 106.6; (7)ACD/KOC (pH 5.5): 984.2; (8)ACD/KOC (pH 7.4): 984.2; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 38.89 cm3; (14)Molar Volume: 123.1 cm3; (15)Polarizability: 15.41×10-24 cm3; (16)Surface Tension: 36.8 dyne/cm; (17)Enthalpy of Vaporization: 41.44 kJ/mol; (18)Vapour Pressure: 0.576 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 187.963691; (21)MonoIsotopic Mass: 187.963691; (22)Heavy Atom Count: 9; (23)Complexity: 77.

Preparation of 4-Fluorobenzyl bromide: It can be obtained by 1-fluoro-4-methyl-benzene. This reaction needs reagent Br2 and solvent benzene by irradiation. The reaction time is 4.0 hours. The yield is 88%. 

Uses of 4-Fluorobenzyl bromide: It can react with 2-methyl-4-nitro-1(3)H-imidazole to get 1-(4-fluoro-benzyl)-2-methyl-4-nitro-1H-imidazole. This reaction needs reagent K2CO3 and solvent dimethylformamide. The yield is 77%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns and is irritating to eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1ccc(F)cc1
2. InChI:InChI=1/C7H6BrF/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2 
3. InChIKey:NVNPLEPBDPJYRZ-UHFFFAOYAT

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